1135
  -OEChem-06042102303D

 15 15  0     0  0  0  0  0  0999 V2000
   -1.5193    1.8067   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8394    0.2913   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643    1.0623    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -1.2316   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -0.5432    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    0.8802    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -1.5013   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -0.8189   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310    0.0545    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787   -2.5553   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0014    2.0209    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -2.0191   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -0.3860   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -0.3862    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -1.8931   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1135

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.15
11 0.37
12 0.37
2 -0.57
3 -0.49
4 -0.54
5 -0.12
6 0.62
7 -0.04
8 0.14
9 0.69

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
6 3 4 5 6 7 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
0000046F00000001

> <PUBCHEM_MMFF94_ENERGY>
14.6443

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.414

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 14548751598496104642
16714656 1 18339645645458538734
16945 1 18410575127618189031
18185500 45 18195244653079022327
21040471 1 18122624950906498784
23402655 69 18268128904769725165
23552423 10 18188778227817661974
2748010 2 18267305330861212430
29004967 10 18335144249323536059
5084963 1 18201442492819003202

> <PUBCHEM_SHAPE_MULTIPOLES>
163.52
3.11
1.62
0.57
0.56
0.27
0
-0.17
0
-0.48
0
-0.04
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
335.908

> <PUBCHEM_SHAPE_VOLUME>
93.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
